 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 27 2026 19:37:56) complex          
  
 executed on             LinuxIFC date 2026.10.27  20:42:14
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    8 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW_PBE Cu 22Jun2005                  

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Cu 22Jun2005                  
   SHA256 =  0e71e558f37a4e8407882b4609ceaae59938afaad9ced71dfe8490308a0ab630 Cu
   COPYR  = (c) Copyright 22Jun2005 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  1       EATOM=-1390.9808
 kinetic energy error for atom=    0.0036 (will be added to EATOM!!)
 
 
 POSCAR: Cu                                      
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.167  0.167  0.413-   3 2.57   3 2.57   4 2.57   4 2.57   2 2.57   2 2.57   8 2.57   5 2.57
                             6 2.57
   2  0.667  0.167  0.413-   4 2.57   3 2.57   4 2.57   3 2.57   1 2.57   1 2.57   7 2.57   6 2.57
                             5 2.57
   3  0.167  0.667  0.413-   1 2.57   1 2.57   2 2.57   2 2.57   4 2.57   4 2.57   6 2.57   7 2.57
                             8 2.57
   4  0.667  0.667  0.413-   2 2.57   1 2.57   2 2.57   1 2.57   3 2.57   3 2.57   5 2.57   8 2.57
                             7 2.57
   5  0.833  0.333  0.500-   7 2.57   7 2.57   8 2.57   8 2.57   6 2.57   6 2.57   4 2.57   1 2.57
                            11 2.57   9 2.57  12 2.57   2 2.57
   6  0.333  0.333  0.500-   8 2.57   7 2.57   8 2.57   7 2.57   5 2.57   5 2.57   3 2.57   2 2.57
                            12 2.57  10 2.57  11 2.57   1 2.57
   7  0.833  0.833  0.500-   5 2.57   5 2.57   6 2.57   6 2.57   8 2.57   8 2.57   2 2.57   3 2.57
                             9 2.57  11 2.57  10 2.57   4 2.57
   8  0.333  0.833  0.500-   6 2.57   5 2.57   6 2.57   5 2.57   7 2.57   7 2.57   1 2.57   4 2.57
                            10 2.57  12 2.57   9 2.57   3 2.57
   9  0.000  0.000  0.587-  11 2.57  11 2.57  12 2.57  12 2.57  10 2.57  10 2.57   7 2.57   5 2.57
                             8 2.57
  10  0.500  0.000  0.587-  12 2.57  11 2.57  12 2.57  11 2.57   9 2.57   9 2.57   8 2.57   6 2.57
                             7 2.57
  11  0.000  0.500  0.587-   9 2.57   9 2.57  10 2.57  10 2.57  12 2.57  12 2.57   5 2.57   7 2.57
                             6 2.57
  12  0.500  0.500  0.587-  10 2.57   9 2.57  10 2.57   9 2.57  11 2.57  11 2.57   6 2.57   8 2.57
                             5 2.57
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: Gamma                                   

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      5 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333 -0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.064932 -0.037488  0.000000      2.000000
  0.000000  0.074977  0.000000      2.000000
  0.064932  0.037488  0.000000      2.000000
 -0.064932  0.112465  0.000000      2.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      5   k-points in BZ     NKDIM =      5   number of bands    NBANDS=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 307200
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  16314
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  192
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  384
   support grid    NGXF=    80 NGYF=   80 NGZF=  384
   ions per type =              12
   NGX,Y,Z   is equivalent  to a cutoff of  12.95, 12.95, 13.19 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.91, 25.91, 26.39 a.u.

 SYSTEM =  Cu slab PBE seed no dipole              
 POSCAR =  Cu                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   9.82  9.82 46.26*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  587.0 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -8     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.602E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  63.55
  Ionic Valenz
   ZVAL   =  11.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =     132.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.10;   BMIX     =  0.00
     AMIX_MAG =   0.40;   BMIX_MAG =  0.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      46.01       310.49
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.016062  1.920079 14.046409  1.032382
  Thomas-Fermi vector in A             =   2.149384
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.1000 and BMIX =      0.0001
 Hartree-type preconditioning will be used
 using additional bands           14
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      550.00
  volume of cell :      552.13
      direct lattice vectors                 reciprocal lattice vectors
     5.133595231  0.000000000  0.000000000     0.194795257 -0.112465094  0.000000000
     2.566797616  4.445823883  0.000000000     0.000000000  0.224930188  0.000000000
     0.000000000  0.000000000 24.191562954     0.000000000  0.000000000  0.041336726

  length of vectors
     5.133595231  5.133595231 24.191562954     0.224930188  0.224930188  0.041336726


 
 k-points in units of 2pi/SCALE and weight: Gamma                                   
   0.00000000  0.00000000  0.00000000       0.111
   0.06493175 -0.03748836  0.00000000       0.222
   0.00000000  0.07497673  0.00000000       0.222
   0.06493175  0.03748836  0.00000000       0.222
  -0.06493175  0.11246509  0.00000000       0.222
 
 k-points in reciprocal lattice and weights: Gamma                                   
   0.00000000  0.00000000  0.00000000       0.111
   0.33333333 -0.00000000  0.00000000       0.222
   0.00000000  0.33333333  0.00000000       0.222
   0.33333333  0.33333333  0.00000000       0.222
  -0.33333333  0.33333333  0.00000000       0.222
 
 position of ions in fractional coordinates (direct lattice) 
   0.16666667  0.16666667  0.41336726
   0.66666667  0.16666667  0.41336726
   0.16666667  0.66666667  0.41336726
   0.66666667  0.66666667  0.41336726
   0.83333333  0.33333333  0.50000000
   0.33333333  0.33333333  0.50000000
   0.83333333  0.83333333  0.50000000
   0.33333333  0.83333333  0.50000000
   0.00000000  0.00000000  0.58663274
   0.50000000  0.00000000  0.58663274
   0.00000000  0.50000000  0.58663274
   0.50000000  0.50000000  0.58663274
 
 position of ions in cartesian coordinates  (Angst):
   1.28339881  0.74097065 10.00000000
   3.85019642  0.74097065 10.00000000
   2.56679762  2.96388259 10.00000000
   5.13359523  2.96388259 10.00000000
   5.13359523  1.48194129 12.09578148
   2.56679762  1.48194129 12.09578148
   6.41699404  3.70485324 12.09578148
   3.85019642  3.70485324 12.09578148
   0.00000000  0.00000000 14.19156295
   2.56679762  0.00000000 14.19156295
   1.28339881  2.22291194 14.19156295
   3.85019642  2.22291194 14.19156295
 


--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   16077
 k-point  2 :   0.3333-0.0000 0.0000  plane waves:   16187
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:   16187
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:   16187
 k-point  5 :  -0.3333 0.3333 0.0000  plane waves:   16146

 maximum and minimum number of plane-waves per node :     16187    16077

 maximum number of plane-waves:     16187
 maximum index in each direction: 
   IXMAX=   10   IYMAX=    9   IZMAX=   46
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -46


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    96775. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      14767. kBytes
   fftplans  :      11586. kBytes
   grid      :      27110. kBytes
   one-center:        186. kBytes
   wavefun   :      13126. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0033
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 93
  (NGX  = 80   NGY  = 80   NGZ  =384)
  gives a total of  33573 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     132.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges         1977 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.216
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 7

    FEWALD:  cpu time    0.0298: real time    0.0598


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.4669: real time    0.4671
    SETDIJ:  cpu time    0.6909: real time    0.6909
     EDDAV:  cpu time   16.9005: real time   16.9010
       DOS:  cpu time    0.1110: real time    0.1110
    --------------------------------------------
      LOOP:  cpu time   18.1694: real time   18.1701

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.1168936E+04  (-0.5578750E+04)
 number of electron     132.0000000 magnetization 
 augmentation part      132.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81829.00381613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       545.15967522
  PAW double counting   =     14738.47991854   -16008.58160551
  entropy T*S    EENTRO =        -0.00675029
  eigenvalues    EBANDS =       773.12570587
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1168.93596508 eV

  energy without entropy =     1168.94271537  energy(sigma->0) =     1168.93821518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time   16.0713: real time   16.0719
       DOS:  cpu time    0.1140: real time    0.1140
    --------------------------------------------
      LOOP:  cpu time   16.1853: real time   16.1860

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.1100196E+04  (-0.1066076E+04)
 number of electron     132.0000000 magnetization 
 augmentation part      132.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81829.00381613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       545.15967522
  PAW double counting   =     14738.47991854   -16008.58160551
  entropy T*S    EENTRO =        -0.00287860
  eigenvalues    EBANDS =      -327.07382769
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        68.74030321 eV

  energy without entropy =       68.74318181  energy(sigma->0) =       68.74126274


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time   17.4015: real time   17.4020
       DOS:  cpu time    0.1110: real time    0.1110
    --------------------------------------------
      LOOP:  cpu time   17.5125: real time   17.5130

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1137460E+03  (-0.1061915E+03)
 number of electron     132.0000000 magnetization 
 augmentation part      132.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81829.00381613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       545.15967522
  PAW double counting   =     14738.47991854   -16008.58160551
  entropy T*S    EENTRO =        -0.06495560
  eigenvalues    EBANDS =      -440.75772773
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.00567384 eV

  energy without entropy =      -44.94071823  energy(sigma->0) =      -44.98402197


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time    8.8212: real time    8.8229
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    8.8217: real time    8.8234

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5237324E+01  (-0.5148500E+01)
 number of electron     132.0000000 magnetization 
 augmentation part      132.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81829.00381613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       545.15967522
  PAW double counting   =     14738.47991854   -16008.58160551
  entropy T*S    EENTRO =        -0.07148840
  eigenvalues    EBANDS =      -445.98851864
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.24299754 eV

  energy without entropy =      -50.17150914  energy(sigma->0) =      -50.21916808


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time    3.2174: real time    3.2204
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    3.2179: real time    3.2210

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1507924E+00  (-0.1505626E+00)
 number of electron     132.0000000 magnetization 
 augmentation part      132.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81829.00381613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       545.15967522
  PAW double counting   =     14738.47991854   -16008.58160551
  entropy T*S    EENTRO =        -0.07148150
  eigenvalues    EBANDS =      -446.13931796
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.39378997 eV

  energy without entropy =      -50.32230846  energy(sigma->0) =      -50.36996280


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


     EDDAV:  cpu time    3.1679: real time    3.1714
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    3.1684: real time    3.1720

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.6461419E-02  (-0.6459333E-02)
 number of electron     132.0000000 magnetization 
 augmentation part      132.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81829.00381613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       545.15967522
  PAW double counting   =     14738.47991854   -16008.58160551
  entropy T*S    EENTRO =        -0.07148112
  eigenvalues    EBANDS =      -446.14577976
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.40025139 eV

  energy without entropy =      -50.32877026  energy(sigma->0) =      -50.37642434


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


     EDDAV:  cpu time    3.3277: real time    3.3318
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    3.3283: real time    3.3324

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.3004741E-03  (-0.3004647E-03)
 number of electron     132.0000000 magnetization 
 augmentation part      132.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81829.00381613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       545.15967522
  PAW double counting   =     14738.47991854   -16008.58160551
  entropy T*S    EENTRO =        -0.07148112
  eigenvalues    EBANDS =      -446.14608025
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.40055186 eV

  energy without entropy =      -50.32907074  energy(sigma->0) =      -50.37672482


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


     EDDAV:  cpu time    3.0426: real time    3.0485
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2199: real time    0.2199
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.2709: real time    3.2768

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.7880357E-05  (-0.7880106E-05)
 number of electron     132.0000010 magnetization 
 augmentation part       78.1479674 magnetization 

 Broyden mixing:
  rms(total) = 0.25524E+01    rms(broyden)= 0.25524E+01
  rms(prec ) = 0.26809E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81829.00381613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       545.15967522
  PAW double counting   =     14738.47991854   -16008.58160551
  entropy T*S    EENTRO =        -0.07148111
  eigenvalues    EBANDS =      -446.14608813
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.40055974 eV

  energy without entropy =      -50.32907862  energy(sigma->0) =      -50.37673270


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1516: real time    0.1517
    SETDIJ:  cpu time    0.3268: real time    0.3268
     EDDAV:  cpu time    2.8195: real time    2.8245
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2020: real time    0.2021
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    3.5066: real time    3.5117

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.6751830E+01  (-0.9592501E+00)
 number of electron     132.0000010 magnetization 
 augmentation part       81.1892426 magnetization 

 Broyden mixing:
  rms(total) = 0.13978E+01    rms(broyden)= 0.13978E+01
  rms(prec ) = 0.14712E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1322
  2.1322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81726.41770251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.63350112
  PAW double counting   =     14761.20321901   -16014.61886240
  entropy T*S    EENTRO =        -0.05681317
  eigenvalues    EBANDS =      -554.15490961
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.64873018 eV

  energy without entropy =      -43.59191700  energy(sigma->0) =      -43.62979245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.1393: real time    0.1393
    SETDIJ:  cpu time    0.3250: real time    0.3255
     EDDAV:  cpu time    3.0219: real time    3.0246
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2027: real time    0.2027
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    3.6956: real time    3.6988

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.2579269E+01  (-0.1226238E+01)
 number of electron     132.0000010 magnetization 
 augmentation part       84.5101867 magnetization 

 Broyden mixing:
  rms(total) = 0.20629E+00    rms(broyden)= 0.20619E+00
  rms(prec ) = 0.23489E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6320
  1.0174  2.2467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81641.82188381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       535.53632174
  PAW double counting   =     14870.87508750   -16112.04220834
  entropy T*S    EENTRO =        -0.07250930
  eigenvalues    EBANDS =      -643.30710636
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.06946119 eV

  energy without entropy =      -40.99695188  energy(sigma->0) =      -41.04529142


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.1477: real time    0.1483
    SETDIJ:  cpu time    0.3244: real time    0.3259
     EDDAV:  cpu time    3.2612: real time    3.2663
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2023: real time    0.2023
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    3.9426: real time    3.9497

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.8840166E-01  (-0.5286207E-01)
 number of electron     132.0000010 magnetization 
 augmentation part       84.4328519 magnetization 

 Broyden mixing:
  rms(total) = 0.18540E+00    rms(broyden)= 0.18540E+00
  rms(prec ) = 0.19736E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1607
  3.8735  1.8109  0.7978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81665.43541053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       535.28888875
  PAW double counting   =     14950.74558464   -16197.78379168
  entropy T*S    EENTRO =        -0.09136862
  eigenvalues    EBANDS =      -613.46779947
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.98105952 eV

  energy without entropy =      -40.88969091  energy(sigma->0) =      -40.95060332


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1394: real time    0.1395
    SETDIJ:  cpu time    0.3251: real time    0.3257
     EDDAV:  cpu time    2.9797: real time    2.9858
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2015: real time    0.2015
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6538: real time    3.6604

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.7667480E-01  (-0.2098596E-01)
 number of electron     132.0000010 magnetization 
 augmentation part       84.4285945 magnetization 

 Broyden mixing:
  rms(total) = 0.12585E+00    rms(broyden)= 0.12585E+00
  rms(prec ) = 0.13491E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7931
  6.7273  1.9060  1.7619  0.7772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81682.32955070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       534.68422060
  PAW double counting   =     15105.70944064   -16363.42570655
  entropy T*S    EENTRO =        -0.09109530
  eigenvalues    EBANDS =      -585.21453080
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.90438473 eV

  energy without entropy =      -40.81328943  energy(sigma->0) =      -40.87401963


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1429
    SETDIJ:  cpu time    0.3255: real time    0.3255
     EDDAV:  cpu time    3.7767: real time    3.7874
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2008: real time    0.2013
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    4.4527: real time    4.4640

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.5236427E-01  (-0.8844432E-02)
 number of electron     132.0000010 magnetization 
 augmentation part       84.5295996 magnetization 

 Broyden mixing:
  rms(total) = 0.12383E+00    rms(broyden)= 0.12383E+00
  rms(prec ) = 0.13530E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9552
  9.0895  2.2697  1.6165  0.9002  0.9002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81654.04505635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       533.77018568
  PAW double counting   =     15348.92082907   -16624.23689711
  entropy T*S    EENTRO =        -0.08157492
  eigenvalues    EBANDS =      -594.94234421
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.85202045 eV

  energy without entropy =      -40.77044553  energy(sigma->0) =      -40.82482881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.1410: real time    0.1411
    SETDIJ:  cpu time    0.3258: real time    0.3263
     EDDAV:  cpu time    3.2728: real time    3.2745
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1983: real time    0.1988
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.9452: real time    3.9479

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.3900898E-01  (-0.6146347E-02)
 number of electron     132.0000010 magnetization 
 augmentation part       84.3940757 magnetization 

 Broyden mixing:
  rms(total) = 0.59247E-01    rms(broyden)= 0.59246E-01
  rms(prec ) = 0.64395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8902
  9.4261  2.8052  1.8878  1.3857  0.9183  0.9183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81660.48267682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       533.43223997
  PAW double counting   =     15510.65517274   -16798.23504833
  entropy T*S    EENTRO =        -0.08775243
  eigenvalues    EBANDS =      -575.85778398
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.81301147 eV

  energy without entropy =      -40.72525904  energy(sigma->0) =      -40.78376066


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.1439: real time    0.1440
    SETDIJ:  cpu time    0.3255: real time    0.3260
     EDDAV:  cpu time    3.0909: real time    3.0920
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2061: real time    0.2062
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    3.7735: real time    3.7752

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.7844276E-02  (-0.3792705E-02)
 number of electron     132.0000010 magnetization 
 augmentation part       84.3256204 magnetization 

 Broyden mixing:
  rms(total) = 0.31984E-01    rms(broyden)= 0.31976E-01
  rms(prec ) = 0.34786E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7041
  9.4800  3.3150  2.0503  1.4725  0.9410  0.9410  0.7287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81657.51019998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       533.44514439
  PAW double counting   =     15536.79890576   -16826.69233251
  entropy T*S    EENTRO =        -0.09186405
  eigenvalues    EBANDS =      -576.51765820
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.80516719 eV

  energy without entropy =      -40.71330314  energy(sigma->0) =      -40.77454584


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.1459: real time    0.1460
    SETDIJ:  cpu time    0.3251: real time    0.3266
     EDDAV:  cpu time    3.1370: real time    3.1403
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2052: real time    0.2052
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.8205: real time    3.8254

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2689253E-02  (-0.3324251E-02)
 number of electron     132.0000010 magnetization 
 augmentation part       84.2952068 magnetization 

 Broyden mixing:
  rms(total) = 0.43812E-01    rms(broyden)= 0.43812E-01
  rms(prec ) = 0.46355E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4647
  9.4304  3.3280  2.2082  1.5411  1.0080  1.0080  0.7812  0.4131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81654.08112944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       533.41874140
  PAW double counting   =     15543.83948123   -16834.25430148
  entropy T*S    EENTRO =        -0.09217722
  eigenvalues    EBANDS =      -579.40130833
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.80785645 eV

  energy without entropy =      -40.71567922  energy(sigma->0) =      -40.77713071


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.1452: real time    0.1457
    SETDIJ:  cpu time    0.3254: real time    0.3254
     EDDAV:  cpu time    2.8475: real time    2.8504
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1998: real time    0.1998
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5252: real time    3.5287

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.1705867E-02  (-0.3865701E-03)
 number of electron     132.0000010 magnetization 
 augmentation part       84.3191714 magnetization 

 Broyden mixing:
  rms(total) = 0.24548E-01    rms(broyden)= 0.24547E-01
  rms(prec ) = 0.25760E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5540
  9.2992  3.5499  3.5499  1.8674  1.2299  1.2299  0.9985  0.8523  0.4091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81652.92209980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       533.37568009
  PAW double counting   =     15544.23289299   -16834.46553685
  entropy T*S    EENTRO =        -0.09129906
  eigenvalues    EBANDS =      -580.69862533
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.80615058 eV

  energy without entropy =      -40.71485152  energy(sigma->0) =      -40.77571756


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.1453: real time    0.1459
    SETDIJ:  cpu time    0.3243: real time    0.3258
     EDDAV:  cpu time    3.0685: real time    3.0697
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1981: real time    0.1981
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7438: real time    3.7471

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.4051450E-03  (-0.7229318E-03)
 number of electron     132.0000010 magnetization 
 augmentation part       84.3575669 magnetization 

 Broyden mixing:
  rms(total) = 0.87017E-02    rms(broyden)= 0.86999E-02
  rms(prec ) = 0.98813E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6616
  9.6008  6.4845  2.2578  2.2578  1.5330  1.1152  1.1152  0.9769  0.8454  0.4289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81654.21417010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       533.31568423
  PAW double counting   =     15545.67508266   -16835.56305010
  entropy T*S    EENTRO =        -0.09004056
  eigenvalues    EBANDS =      -579.69208895
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.80574544 eV

  energy without entropy =      -40.71570487  energy(sigma->0) =      -40.77573192


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.1421: real time    0.1422
    SETDIJ:  cpu time    0.3263: real time    0.3263
     EDDAV:  cpu time    3.0672: real time    3.0711
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2043: real time    0.2043
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7478: real time    3.7519

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.3220388E-03  (-0.1541498E-03)
 number of electron     132.0000010 magnetization 
 augmentation part       84.3447741 magnetization 

 Broyden mixing:
  rms(total) = 0.25374E-02    rms(broyden)= 0.25372E-02
  rms(prec ) = 0.28519E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6202
  9.8875  6.7002  2.4432  2.4432  1.7556  1.2239  1.0719  1.0719  0.9210  0.8709
  0.4331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81652.50280264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       533.32499045
  PAW double counting   =     15554.18472810   -16844.70069676
  entropy T*S    EENTRO =        -0.09053170
  eigenvalues    EBANDS =      -580.78394823
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.80542340 eV

  energy without entropy =      -40.71489170  energy(sigma->0) =      -40.77524616


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.1478: real time    0.1479
    SETDIJ:  cpu time    0.3257: real time    0.3257
     EDDAV:  cpu time    2.7560: real time    2.7601
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2023: real time    0.2023
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4395: real time    3.4436

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.7000201E-04  (-0.7327064E-04)
 number of electron     132.0000010 magnetization 
 augmentation part       84.3295228 magnetization 

 Broyden mixing:
  rms(total) = 0.53889E-02    rms(broyden)= 0.53887E-02
  rms(prec ) = 0.56601E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6679
  9.7253  6.7031  4.1482  2.6779  2.0294  1.2004  1.2004  1.0693  0.9947  0.9947
  0.8389  0.4332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81652.11666937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       533.33721199
  PAW double counting   =     15558.30503079   -16849.15902709
  entropy T*S    EENTRO =        -0.09088004
  eigenvalues    EBANDS =      -580.84399707
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.80549340 eV

  energy without entropy =      -40.71461336  energy(sigma->0) =      -40.77520005


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.1453: real time    0.1454
    SETDIJ:  cpu time    0.3252: real time    0.3257
     EDDAV:  cpu time    2.7331: real time    2.7371
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1995: real time    0.1995
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4113: real time    3.4158

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.5080004E-04  (-0.1028322E-04)
 number of electron     132.0000010 magnetization 
 augmentation part       84.3342413 magnetization 

 Broyden mixing:
  rms(total) = 0.23308E-02    rms(broyden)= 0.23307E-02
  rms(prec ) = 0.24772E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8757
  9.2827  9.2827  6.4225  2.2700  2.2700  1.3704  1.1021  1.1021  1.0213  0.8387
  0.9940  0.9940  0.4332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81652.36427282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       533.33314221
  PAW double counting   =     15557.89986915   -16848.59356004
  entropy T*S    EENTRO =        -0.09067238
  eigenvalues    EBANDS =      -580.75278610
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.80544260 eV

  energy without entropy =      -40.71477021  energy(sigma->0) =      -40.77521847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.1426: real time    0.1426
    SETDIJ:  cpu time    0.3296: real time    0.3296
     EDDAV:  cpu time    2.8263: real time    2.8266
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1996: real time    0.2001
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5064: real time    3.5072

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.6968101E-05  (-0.1573679E-04)
 number of electron     132.0000010 magnetization 
 augmentation part       84.3421385 magnetization 

 Broyden mixing:
  rms(total) = 0.12869E-02    rms(broyden)= 0.12867E-02
  rms(prec ) = 0.13589E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8218
 10.1265  9.1631  5.6666  2.4731  2.4731  1.9180  1.1685  1.1685  1.0347  1.0347
  1.0810  0.8411  0.9229  0.4332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81652.87902446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       533.32653529
  PAW double counting   =     15558.44665504   -16848.98806219
  entropy T*S    EENTRO =        -0.09050494
  eigenvalues    EBANDS =      -580.38387176
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.80543563 eV

  energy without entropy =      -40.71493069  energy(sigma->0) =      -40.77526732


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.1444: real time    0.1445
    SETDIJ:  cpu time    0.3258: real time    0.3258
     EDDAV:  cpu time    2.7596: real time    2.7606
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1996: real time    0.1996
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4376: real time    3.4388

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.9715550E-06  (-0.1619780E-05)
 number of electron     132.0000010 magnetization 
 augmentation part       84.3401823 magnetization 

 Broyden mixing:
  rms(total) = 0.39088E-03    rms(broyden)= 0.39086E-03
  rms(prec ) = 0.42131E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7177
  9.9426  9.3494  5.7852  2.6579  2.6579  1.9586  1.1777  1.1777  0.4332  1.1160
  0.9932  0.9932  0.8507  0.8507  0.8211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81652.76655276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       533.32859273
  PAW double counting   =     15558.95554566   -16849.55117072
  entropy T*S    EENTRO =        -0.09056642
  eigenvalues    EBANDS =      -580.44412054
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.80543466 eV

  energy without entropy =      -40.71486824  energy(sigma->0) =      -40.77524585


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.1464: real time    0.1465
    SETDIJ:  cpu time    0.3297: real time    0.3297
     EDDAV:  cpu time    1.8333: real time    1.8373
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    2.3099: real time    2.3139

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.1044791E-06  (-0.7670435E-07)
 number of electron     132.0000010 magnetization 
 augmentation part       84.3401823 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       190.73786192
  Ewald energy   TEWEN  =     66067.29846558
  -Hartree energ DENC   =    -81652.76471746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       533.32824717
  PAW double counting   =     15558.83818137   -16849.42464126
  entropy T*S    EENTRO =        -0.09055491
  eigenvalues    EBANDS =      -580.45478686
  atomic energy  EATOM  =     16691.72650989
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.80543455 eV

  energy without entropy =      -40.71487965  energy(sigma->0) =      -40.77524959


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9430
  (the norm of the test charge is              1.0000)
       1 -72.6612       2 -72.6611       3 -72.6611       4 -72.6611       5 -72.8399
       6 -72.8400       7 -72.8400       8 -72.8399       9 -72.6613      10 -72.6613
      11 -72.6613      12 -72.6613
 
 
 
 E-fermi :  -1.6116     XC(G=0):  -4.0538     alpha+bet : -3.4458


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1314      2.00000
      2      -8.2220      2.00000
      3      -6.7097      2.00000
      4      -6.2386      2.00000
      5      -6.2386      2.00000
      6      -6.2386      2.00000
      7      -6.0669      2.00000
      8      -6.0669      2.00000
      9      -6.0669      2.00000
     10      -5.6835      2.00000
     11      -5.6835      2.00000
     12      -5.6835      2.00000
     13      -5.6801      2.00000
     14      -5.6801      2.00000
     15      -5.6801      2.00000
     16      -5.0013      2.00000
     17      -5.0013      2.00000
     18      -5.0013      2.00000
     19      -4.6430      2.00000
     20      -4.6430      2.00000
     21      -4.6430      2.00000
     22      -4.5746      2.00000
     23      -4.4991      2.00000
     24      -4.4991      2.00000
     25      -4.4989      2.00000
     26      -4.3718      2.00000
     27      -4.3718      2.00000
     28      -4.3160      2.00000
     29      -4.3160      2.00000
     30      -4.3160      2.00000
     31      -4.2757      2.00000
     32      -4.2757      2.00000
     33      -4.1139      2.00000
     34      -4.1139      2.00000
     35      -4.1139      2.00000
     36      -3.7077      2.00000
     37      -3.7077      2.00000
     38      -3.6862      2.00000
     39      -3.6862      2.00000
     40      -3.6862      2.00000
     41      -3.6860      2.00000
     42      -3.6860      2.00000
     43      -3.6860      2.00000
     44      -3.4467      2.00000
     45      -3.4467      2.00000
     46      -3.2762      2.00000
     47      -3.2762      2.00000
     48      -3.2762      2.00000
     49      -3.2333      2.00000
     50      -3.2333      2.00000
     51      -3.2333      2.00000
     52      -3.2195      2.00000
     53      -3.2195      2.00000
     54      -3.1592      2.00000
     55      -3.1592      2.00000
     56      -3.1592      2.00000
     57      -3.1071      2.00000
     58      -3.0327      2.00000
     59      -3.0327      2.00000
     60      -3.0327      2.00000
     61      -3.0157      2.00000
     62      -3.0157      2.00000
     63      -3.0157      2.00000
     64      -1.6562      1.36788
     65      -1.5598      0.57772
     66      -1.5598      0.57770
     67      -1.5598      0.57767
     68      -0.4733     -0.00000
     69      -0.4733     -0.00000
     70      -0.4733     -0.00000
     71      -0.0545     -0.00000
     72      -0.0545     -0.00000
     73      -0.0545     -0.00000
     74       2.6639     -0.00000
     75       2.7963     -0.00000
     76       2.7963     -0.00000
     77       2.7963     -0.00000
     78       3.0734     -0.00000
     79       3.4934     -0.00000
     80       3.9798      0.00000

 k-point     2 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.2755      2.00000
      2      -7.4362      2.00000
      3      -7.1962      2.00000
      4      -6.1798      2.00000
      5      -6.1149      2.00000
      6      -6.0598      2.00000
      7      -6.0598      2.00000
      8      -5.8078      2.00000
      9      -5.8078      2.00000
     10      -5.6129      2.00000
     11      -5.4847      2.00000
     12      -5.4847      2.00000
     13      -5.3486      2.00000
     14      -5.2887      2.00000
     15      -5.2887      2.00000
     16      -4.9885      2.00000
     17      -4.9885      2.00000
     18      -4.9345      2.00000
     19      -4.8679      2.00000
     20      -4.7370      2.00000
     21      -4.7030      2.00000
     22      -4.7030      2.00000
     23      -4.5937      2.00000
     24      -4.5902      2.00000
     25      -4.4762      2.00000
     26      -4.4762      2.00000
     27      -4.4278      2.00000
     28      -4.3447      2.00000
     29      -4.3096      2.00000
     30      -4.3096      2.00000
     31      -4.3081      2.00000
     32      -4.2348      2.00000
     33      -4.2334      2.00000
     34      -4.1845      2.00000
     35      -4.0720      2.00000
     36      -4.0720      2.00000
     37      -4.0677      2.00000
     38      -4.0048      2.00000
     39      -3.9912      2.00000
     40      -3.9679      2.00000
     41      -3.9679      2.00000
     42      -3.8594      2.00000
     43      -3.8509      2.00000
     44      -3.7911      2.00000
     45      -3.7911      2.00000
     46      -3.7537      2.00000
     47      -3.7179      2.00000
     48      -3.5486      2.00000
     49      -3.5486      2.00000
     50      -3.5190      2.00000
     51      -3.4668      2.00000
     52      -3.4648      2.00000
     53      -3.4624      2.00000
     54      -3.4324      2.00000
     55      -3.4324      2.00000
     56      -3.3784      2.00000
     57      -3.3443      2.00000
     58      -3.2389      2.00000
     59      -3.2389      2.00000
     60      -3.2128      2.00000
     61      -3.1914      2.00000
     62      -3.1222      2.00000
     63      -3.1222      2.00000
     64      -2.8655      2.00000
     65      -2.1214      2.00186
     66      -1.6403      1.24067
     67      -1.6403      1.24065
     68      -0.5373     -0.00000
     69      -0.5373     -0.00000
     70      -0.2751     -0.00000
     71      -0.1093     -0.00000
     72       1.7132     -0.00000
     73       1.7132     -0.00000
     74       2.8719     -0.00000
     75       3.4130     -0.00000
     76       3.6563     -0.00000
     77       3.6563     -0.00000
     78       3.9340      0.00000
     79       4.3080      0.00000
     80       4.9141      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.2755      2.00000
      2      -7.4362      2.00000
      3      -7.1962      2.00000
      4      -6.1798      2.00000
      5      -6.1149      2.00000
      6      -6.0598      2.00000
      7      -6.0598      2.00000
      8      -5.8078      2.00000
      9      -5.8078      2.00000
     10      -5.6129      2.00000
     11      -5.4847      2.00000
     12      -5.4847      2.00000
     13      -5.3486      2.00000
     14      -5.2887      2.00000
     15      -5.2887      2.00000
     16      -4.9885      2.00000
     17      -4.9885      2.00000
     18      -4.9345      2.00000
     19      -4.8679      2.00000
     20      -4.7370      2.00000
     21      -4.7030      2.00000
     22      -4.7030      2.00000
     23      -4.5937      2.00000
     24      -4.5902      2.00000
     25      -4.4762      2.00000
     26      -4.4762      2.00000
     27      -4.4278      2.00000
     28      -4.3447      2.00000
     29      -4.3096      2.00000
     30      -4.3096      2.00000
     31      -4.3081      2.00000
     32      -4.2348      2.00000
     33      -4.2334      2.00000
     34      -4.1845      2.00000
     35      -4.0720      2.00000
     36      -4.0720      2.00000
     37      -4.0677      2.00000
     38      -4.0048      2.00000
     39      -3.9912      2.00000
     40      -3.9679      2.00000
     41      -3.9679      2.00000
     42      -3.8594      2.00000
     43      -3.8509      2.00000
     44      -3.7911      2.00000
     45      -3.7911      2.00000
     46      -3.7537      2.00000
     47      -3.7179      2.00000
     48      -3.5486      2.00000
     49      -3.5486      2.00000
     50      -3.5190      2.00000
     51      -3.4668      2.00000
     52      -3.4648      2.00000
     53      -3.4624      2.00000
     54      -3.4324      2.00000
     55      -3.4324      2.00000
     56      -3.3784      2.00000
     57      -3.3443      2.00000
     58      -3.2389      2.00000
     59      -3.2389      2.00000
     60      -3.2128      2.00000
     61      -3.1914      2.00000
     62      -3.1222      2.00000
     63      -3.1222      2.00000
     64      -2.8655      2.00000
     65      -2.1214      2.00186
     66      -1.6403      1.24067
     67      -1.6403      1.24066
     68      -0.5373     -0.00000
     69      -0.5373     -0.00000
     70      -0.2751     -0.00000
     71      -0.1093     -0.00000
     72       1.7132     -0.00000
     73       1.7132     -0.00000
     74       2.8719     -0.00000
     75       3.4130     -0.00000
     76       3.6563     -0.00000
     77       3.6563     -0.00000
     78       3.9340      0.00000
     79       4.3080      0.00000
     80       4.9141      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -9.2755      2.00000
      2      -7.4362      2.00000
      3      -7.1962      2.00000
      4      -6.1798      2.00000
      5      -6.1149      2.00000
      6      -6.0598      2.00000
      7      -6.0598      2.00000
      8      -5.8078      2.00000
      9      -5.8078      2.00000
     10      -5.6129      2.00000
     11      -5.4847      2.00000
     12      -5.4847      2.00000
     13      -5.3486      2.00000
     14      -5.2887      2.00000
     15      -5.2887      2.00000
     16      -4.9885      2.00000
     17      -4.9885      2.00000
     18      -4.9345      2.00000
     19      -4.8679      2.00000
     20      -4.7370      2.00000
     21      -4.7030      2.00000
     22      -4.7030      2.00000
     23      -4.5936      2.00000
     24      -4.5902      2.00000
     25      -4.4762      2.00000
     26      -4.4762      2.00000
     27      -4.4278      2.00000
     28      -4.3447      2.00000
     29      -4.3096      2.00000
     30      -4.3096      2.00000
     31      -4.3081      2.00000
     32      -4.2348      2.00000
     33      -4.2334      2.00000
     34      -4.1845      2.00000
     35      -4.0720      2.00000
     36      -4.0720      2.00000
     37      -4.0677      2.00000
     38      -4.0048      2.00000
     39      -3.9912      2.00000
     40      -3.9679      2.00000
     41      -3.9679      2.00000
     42      -3.8594      2.00000
     43      -3.8509      2.00000
     44      -3.7911      2.00000
     45      -3.7911      2.00000
     46      -3.7537      2.00000
     47      -3.7179      2.00000
     48      -3.5486      2.00000
     49      -3.5486      2.00000
     50      -3.5190      2.00000
     51      -3.4668      2.00000
     52      -3.4648      2.00000
     53      -3.4624      2.00000
     54      -3.4324      2.00000
     55      -3.4324      2.00000
     56      -3.3784      2.00000
     57      -3.3443      2.00000
     58      -3.2389      2.00000
     59      -3.2389      2.00000
     60      -3.2128      2.00000
     61      -3.1914      2.00000
     62      -3.1222      2.00000
     63      -3.1222      2.00000
     64      -2.8655      2.00000
     65      -2.1214      2.00186
     66      -1.6403      1.24066
     67      -1.6403      1.24064
     68      -0.5373     -0.00000
     69      -0.5373     -0.00000
     70      -0.2751     -0.00000
     71      -0.1093     -0.00000
     72       1.7132     -0.00000
     73       1.7132     -0.00000
     74       2.8719     -0.00000
     75       3.4130     -0.00000
     76       3.6563     -0.00000
     77       3.6563     -0.00000
     78       3.9340      0.00000
     79       4.3080      0.00000
     80       4.9141      0.00000

 k-point     5 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.7449      2.00000
      2      -7.7449      2.00000
      3      -7.7449      2.00000
      4      -6.2822      2.00000
      5      -6.2822      2.00000
      6      -6.2822      2.00000
      7      -5.4314      2.00000
      8      -5.3683      2.00000
      9      -5.3683      2.00000
     10      -5.3682      2.00000
     11      -5.3674      2.00000
     12      -5.3674      2.00000
     13      -5.1684      2.00000
     14      -5.1684      2.00000
     15      -5.1328      2.00000
     16      -5.1328      2.00000
     17      -5.1328      2.00000
     18      -4.9227      2.00000
     19      -4.9227      2.00000
     20      -4.9227      2.00000
     21      -4.7878      2.00000
     22      -4.7878      2.00000
     23      -4.7878      2.00000
     24      -4.6569      2.00000
     25      -4.6212      2.00000
     26      -4.6212      2.00000
     27      -4.6212      2.00000
     28      -4.6112      2.00000
     29      -4.6112      2.00000
     30      -4.6112      2.00000
     31      -4.3945      2.00000
     32      -4.3944      2.00000
     33      -4.3535      2.00000
     34      -4.3179      2.00000
     35      -4.1764      2.00000
     36      -4.1764      2.00000
     37      -4.1764      2.00000
     38      -4.1751      2.00000
     39      -4.1751      2.00000
     40      -4.1751      2.00000
     41      -3.8877      2.00000
     42      -3.8877      2.00000
     43      -3.8877      2.00000
     44      -3.7590      2.00000
     45      -3.7590      2.00000
     46      -3.6928      2.00000
     47      -3.6928      2.00000
     48      -3.6928      2.00000
     49      -3.6205      2.00000
     50      -3.6205      2.00000
     51      -3.6205      2.00000
     52      -3.3963      2.00000
     53      -3.3963      2.00000
     54      -3.3963      2.00000
     55      -3.3335      2.00000
     56      -3.3334      2.00000
     57      -3.2902      2.00000
     58      -3.2902      2.00000
     59      -3.2902      2.00000
     60      -3.2783      2.00000
     61      -3.2683      2.00000
     62      -3.2683      2.00000
     63      -3.2683      2.00000
     64      -2.9442      2.00000
     65      -2.9442      2.00000
     66      -2.9442      2.00000
     67      -0.8044     -0.00000
     68      -0.8044     -0.00000
     69      -0.8044     -0.00000
     70       2.0077     -0.00000
     71       2.0077     -0.00000
     72       2.0077     -0.00000
     73       2.0758     -0.00000
     74       2.0758     -0.00000
     75       2.4500     -0.00000
     76       3.0819     -0.00000
     77       4.4057      0.00000
     78       4.4057      0.00000
     79       4.9234      0.00000
     80       4.9234      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.443  -0.000  -0.000  -0.003  -0.000   0.220   0.000  -0.000
 -0.000  -9.385   0.000  -0.000  -0.003   0.000   0.174  -0.000
 -0.000   0.000  -9.374  -0.000  -0.000  -0.000  -0.000   0.164
 -0.003  -0.000  -0.000  -9.385  -0.000   0.002   0.000   0.000
 -0.000  -0.003  -0.000  -0.000  -9.443   0.000   0.002   0.000
  0.220   0.000  -0.000   0.002   0.000   6.834  -0.000   0.000
  0.000   0.174  -0.000   0.000   0.002  -0.000   6.866   0.000
 -0.000  -0.000   0.164   0.000   0.000   0.000   0.000   6.874
  0.002   0.000   0.000   0.174   0.000  -0.001  -0.000  -0.000
  0.000   0.002   0.000   0.000   0.220  -0.000  -0.001  -0.000
  0.000  -0.000  -0.010   0.000  -0.000  -0.000   0.000   0.003
  0.000  -0.000  -0.019   0.000  -0.000  -0.000   0.000   0.006
 -0.000  -0.008  -0.000   0.000   0.000  -0.000   0.007   0.000
  0.000   0.000  -0.008  -0.000   0.000  -0.000  -0.000   0.008
  0.000   0.000   0.000  -0.008  -0.000  -0.000  -0.000   0.000
 -0.000  -0.009  -0.000   0.000   0.000  -0.000   0.008  -0.000
  0.000   0.000  -0.009  -0.000  -0.000  -0.000  -0.000   0.009
  0.000   0.000   0.000  -0.009  -0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.905  -0.000  -0.000  -0.005  -0.000  -0.015   0.000  -0.000   0.005  -0.000   0.000  -0.000   0.000   0.000   0.007  -0.000
 -0.000   1.930  -0.000   0.000  -0.005   0.000  -0.034  -0.000   0.000   0.005  -0.000  -0.000   0.011  -0.000   0.000  -0.009
 -0.000  -0.000   1.925  -0.000  -0.000  -0.000  -0.000  -0.028  -0.000  -0.000   0.006   0.010   0.000   0.049   0.000  -0.000
 -0.005   0.000  -0.000   1.930  -0.000   0.005  -0.000  -0.000  -0.034  -0.000  -0.000   0.000   0.000  -0.000   0.011  -0.000
 -0.000  -0.005  -0.000  -0.000   1.905  -0.000   0.005  -0.000   0.000  -0.015   0.000  -0.000   0.007   0.000   0.000  -0.000
 -0.015   0.000  -0.000   0.005  -0.000   0.013   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.002  -0.000
  0.000  -0.034  -0.000  -0.000   0.005   0.000   0.010  -0.000  -0.000   0.000  -0.000   0.000   0.016  -0.000  -0.000  -0.001
 -0.000  -0.000  -0.028  -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.044   0.003  -0.000   0.023   0.000  -0.000
  0.005   0.000  -0.000  -0.034   0.000   0.000  -0.000   0.000   0.010   0.000  -0.000   0.000   0.000  -0.000   0.016  -0.000
 -0.000   0.005  -0.000  -0.000  -0.015   0.000   0.000   0.000   0.000   0.013  -0.000  -0.000   0.002   0.000   0.000  -0.000
  0.000  -0.000   0.006  -0.000   0.000   0.000  -0.000  -0.044  -0.000  -0.000   1.682  -0.134   0.000   0.126  -0.000   0.000
 -0.000  -0.000   0.010   0.000  -0.000  -0.000   0.000   0.003   0.000  -0.000  -0.134   0.016  -0.000  -0.022   0.000  -0.000
  0.000   0.011   0.000   0.000   0.007   0.000   0.016  -0.000   0.000   0.002   0.000  -0.000   0.198   0.000   0.000  -0.012
  0.000  -0.000   0.049  -0.000   0.000  -0.000  -0.000   0.023  -0.000   0.000   0.126  -0.022   0.000   0.129  -0.000  -0.000
  0.007   0.000   0.000   0.011   0.000   0.002  -0.000   0.000   0.016   0.000  -0.000   0.000   0.000  -0.000   0.198  -0.000
 -0.000  -0.009  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.012  -0.000  -0.000   0.001
 -0.000   0.000  -0.014   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.018   0.002  -0.000  -0.008   0.000   0.000
 -0.000  -0.000  -0.000  -0.009  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.012   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.1978: real time    0.1978
    FORLOC:  cpu time    0.0157: real time    0.0157
    FORNL :  cpu time    0.9598: real time    0.9604
    STRESS:  cpu time    2.0444: real time    2.0455
    FORCOR:  cpu time    0.1509: real time    0.1509
    FORHAR:  cpu time    0.0494: real time    0.0494
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   190.73786   190.73786   190.73786
  Ewald   74795.58703 74795.58703-83523.88336    -0.00000    -0.00000    -0.00000
  Hartree 78869.59781 78869.59774-76086.14813     0.00005    -0.00000    -0.00001
  E(xc)    -769.58342  -769.58340  -771.70373    -0.00002     0.00000     0.00000
  Local  ************************158231.80614     0.00036     0.00001     0.00001
  n-local  -263.34749  -263.34753  -267.82148     0.00006     0.00001     0.00002
  augment  1131.62645  1131.62678  1142.29888    -0.00027     0.00002     0.00002
  Kinetic  1068.70162  1068.70156  1083.62508     0.00005     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.23435    -4.23454    -1.08874     0.00022     0.00004     0.00004
  in kB     -12.28739   -12.28794    -3.15935     0.00065     0.00011     0.00013
  external pressure =       -9.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      552.13
      direct lattice vectors                 reciprocal lattice vectors
     5.133595231  0.000000000  0.000000000     0.194795257 -0.112465094  0.000000000
     2.566797616  4.445823883  0.000000000     0.000000000  0.224930188  0.000000000
     0.000000000  0.000000000 24.191562954     0.000000000  0.000000000  0.041336726

  length of vectors
     5.133595231  5.133595231 24.191562954     0.224930188  0.224930188  0.041336726


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.451E-04 0.133E-03 0.283E+04   0.295E-11 0.193E-11 -.282E+04   -.403E-04 0.336E-04 -.184E+01   0.868E-04 -.164E-03 -.191E-01
   0.411E-04 -.525E-04 0.283E+04   0.295E-11 0.194E-11 -.282E+04   0.236E-04 0.123E-04 -.184E+01   -.708E-04 0.352E-04 -.191E-01
   -.143E-03 -.210E-05 0.283E+04   0.299E-11 0.192E-11 -.282E+04   -.578E-05 0.137E-04 -.184E+01   0.139E-03 -.132E-04 -.191E-01
   0.140E-03 -.563E-04 0.283E+04   0.299E-11 0.192E-11 -.282E+04   0.775E-05 -.229E-04 -.184E+01   -.141E-03 0.832E-04 -.190E-01
   -.746E-04 -.949E-04 0.299E-02   -.452E-11 -.266E-11 0.114E-12   -.304E-04 -.402E-04 -.609E-03   0.975E-04 0.130E-03 -.228E-02
   0.604E-04 -.375E-05 0.307E-02   -.452E-11 -.266E-11 0.114E-12   0.786E-05 -.151E-04 -.575E-03   -.682E-04 0.168E-04 -.239E-02
   0.105E-03 0.667E-04 0.306E-02   -.448E-11 -.266E-11 -.341E-12   0.412E-04 0.113E-04 -.537E-03   -.146E-03 -.745E-04 -.242E-02
   -.804E-04 0.231E-04 0.299E-02   -.447E-11 -.266E-11 -.341E-12   -.261E-04 0.229E-04 -.624E-03   0.102E-03 -.458E-04 -.226E-02
   -.269E-03 -.142E-04 -.283E+04   0.152E-11 0.726E-12 0.282E+04   -.425E-04 0.104E-04 0.184E+01   0.295E-03 -.783E-05 0.213E-01
   0.281E-03 0.612E-04 -.283E+04   0.152E-11 0.726E-12 0.282E+04   0.146E-04 -.361E-05 0.184E+01   -.291E-03 -.621E-04 0.212E-01
   0.690E-04 0.153E-03 -.283E+04   0.156E-11 0.728E-12 0.282E+04   -.237E-04 0.410E-05 0.184E+01   -.464E-04 -.153E-03 0.212E-01
   -.657E-04 -.183E-03 -.283E+04   0.156E-11 0.725E-12 0.282E+04   0.871E-06 -.331E-04 0.184E+01   0.548E-04 0.207E-03 0.212E-01
 -----------------------------------------------------------------------------------------------
   0.181E-04 0.302E-04 0.640E-02   0.549E-13 -.858E-14 0.000E+00   -.730E-04 -.692E-05 -.139E-03   0.111E-04 -.478E-04 -.853E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.28340      0.74097     10.00000         0.000005      0.000004      0.073278
      3.85020      0.74097     10.00000        -0.000002     -0.000003      0.073271
      2.56680      2.96388     10.00000        -0.000006      0.000000      0.073281
      5.13360      2.96388     10.00000         0.000011      0.000006      0.073262
      5.13360      1.48194     12.09578        -0.000004     -0.000003     -0.000346
      2.56680      1.48194     12.09578         0.000004     -0.000000     -0.000346
      6.41699      3.70485     12.09578         0.000004      0.000006     -0.000342
      3.85020      3.70485     12.09578        -0.000001      0.000002     -0.000346
      0.00000      0.00000     14.19156        -0.000014     -0.000010     -0.072923
      2.56680      0.00000     14.19156         0.000008     -0.000003     -0.072932
      1.28340      2.22291     14.19156         0.000003      0.000006     -0.072922
      3.85020      2.22291     14.19156        -0.000006     -0.000007     -0.072934
 -----------------------------------------------------------------------------------
    total drift:                               -0.000044     -0.000025      0.005407


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -40.80543455 eV

  energy  without entropy=      -40.71487965  energy(sigma->0) =      -40.77524959
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.4781: real time    0.4781


--------------------------------------------------------------------------------------------------------


 writing wavefunctions
     LOOP+:  cpu time  140.1704: real time  140.3028
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    96775. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      14767. kBytes
   fftplans  :      11586. kBytes
   grid      :      27110. kBytes
   one-center:        186. kBytes
   wavefun   :      13126. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      149.891
                            User time (sec):      148.212
                          System time (sec):        1.679
                         Elapsed time (sec):      154.983
  
                   Maximum memory used (kb):      311144.
                   Average memory used (kb):           0.
  
                          Minor page faults:       239517
                          Major page faults:            3
                 Voluntary context switches:         3442
